N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide

C21H24N4O2S — CID 8003988

IUPACN-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCOc1ccc(-c2nc(SCCCC(=O)Nc3c(C)cccc3C)n[nH]2)cc1
InChIInChI=1S/C21H24N4O2S/c1-14-6-4-7-15(2)19(14)22-18(26)8-5-13-28-21-23-20(24-25-21)16-9-11-17(27-3)12-10-16/h4,6-7,9-12H,5,8,13H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyLNFJXZYLYTXESK-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.61
Rot. Bonds8

About N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 8003988) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID8003988
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCOc1ccc(-c2nc(SCCCC(=O)Nc3c(C)cccc3C)n[nH]2)cc1
InChIInChI=1S/C21H24N4O2S/c1-14-6-4-7-15(2)19(14)22-18(26)8-5-13-28-21-23-20(24-25-21)16-9-11-17(27-3)12-10-16/h4,6-7,9-12H,5,8,13H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyLNFJXZYLYTXESK-UHFFFAOYSA-N
XLogP4.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3441907
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896522
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896489
N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896797
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536533
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406
N-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 7896619
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495934

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 8003988) is N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide is COc1ccc(-c2nc(SCCCC(=O)Nc3c(C)cccc3C)n[nH]2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is LNFJXZYLYTXESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-6-4-7-15(2)19(14)22-18(26)8-5-13-28-21-23-20(24-25-21)16-9-11-17(27-3)12-10-16/h4,6-7,9-12H,5,8,13H2,1-3H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 396.52 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 8003988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).